4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24897
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)8-9(3)2/h1-2H3,(H,10,11)
• InChIKey: MBPORVLOAPWZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1,5-dimethylpyrazole-3-carboxylic acid
• Synonyms: 4-Chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 514800-80-7
• MDL Number: MFCD02253705
• PubChem SID: 160988204
• PubChem CID: 4585644

CALCULATED PROPERTIES

• Acid pKa: 3.0405393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1780907
• LogD (pH = 7.4): -2.2215364
• Log P: 1.2481451
• Molar Refractivity: 51.8001 cm^3
• Polarizability: 15.087289 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%